1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C19H22N4O3S2 — CID 135488762

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCCCC1
InChIInChI=1S/C19H22N4O3S2/c24-18-7-3-2-6-15(18)14-20-22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-4-1-5-13-23/h2-3,6-11,14,24H,1,4-5,12-13H2,(H2,21,22,27)/b20-14+
InChIKeyHBJIKGJHUYWZDP-XSFVSMFZSA-N
MW418.54 g/mol
LogP2.89
Rot. Bonds5

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 135488762) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID135488762
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCCCC1
InChIInChI=1S/C19H22N4O3S2/c24-18-7-3-2-6-15(18)14-20-22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-4-1-5-13-23/h2-3,6-11,14,24H,1,4-5,12-13H2,(H2,21,22,27)/b20-14+
InChIKeyHBJIKGJHUYWZDP-XSFVSMFZSA-N
XLogP2.89
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 135488762) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCCCC1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is HBJIKGJHUYWZDP-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c24-18-7-3-2-6-15(18)14-20-22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-4-1-5-13-23/h2-3,6-11,14,24H,1,4-5,12-13H2,(H2,21,22,27)/b20-14+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 418.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 135488762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).